CID 409023

Nsc17770

Structural Information

Molecular Formula
C18H31N3
SMILES
C[N+]1(CCCCC1)NCC[N+]2(CCC3=CC=CC=C3C2)C
InChI
InChI=1S/C18H31N3/c1-20(14-10-17-8-4-5-9-18(17)16-20)15-11-19-21(2)12-6-3-7-13-21/h4-5,8-9,19H,3,6-7,10-16H2,1-2H3/q+2
InChIKey
ZENLQZHBAPIOBR-UHFFFAOYSA-N
Compound name
1-methyl-N-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)ethyl]piperidin-1-ium-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.2518 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.25908 170.2
[M+Na]+ 312.24102 172.6
[M-H]- 288.24452 173.3
[M+NH4]+ 307.28562 186.4
[M+K]+ 328.21496 157.2
[M+H-H2O]+ 272.24906 165.4
[M+HCOO]- 334.25000 182.9
[M+CH3COO]- 348.26565 191.7
[M+Na-2H]- 310.22647 179.8
[M]+ 289.25125 160.3
[M]- 289.25235 160.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.